MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02240805

Type: Ionized
Formula: C₈H₁₈N₃O₃+

SMILES:

O=C(NCCCCC([NH3+])C(=O)[O-])C[NH3+]

InChI:

InChI=1/C8H17N3O3/c9-5-7(12)11-4-2-1-3-6(10)8(13)14/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/p+1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5744 kcal/mol

Physical Properties
Molecular Weight: 204.25 g/mol	logS: 0.04135	SlogP: -4.1248	Reactive groups: 0

Topological Properties
Globularity: 0.0316416	Sterimol/B1: 2.63178	Sterimol/B2: 3.14005	Sterimol/B3: 3.21203
Sterimol/B4: 4.12914	Sterimol/L: 16.0124

Surface and Volume Properties
Accessible surface: 451.856	Positive charged surface: 353.582	Negative charged surface: 98.2742	Volume: 200.5
Hydrophobic surface: 176.866	Hydrophilic surface: 274.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 2
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02240804
NCID-ZINC01584078